N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide

C32H29ClFN5O3 — CID 118212386

IUPACN-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)c(F)c2)c1
InChIInChI=1S/C32H29ClFN5O3/c33-25-9-10-29-26(16-25)28(37-39(29)31-6-2-4-12-42-31)19-36-32(41)24-14-22(17-35-18-24)13-21-7-8-23(27(34)15-21)20-38-11-3-1-5-30(38)40/h1,3,5,7-11,14-18,31H,2,4,6,12-13,19-20H2,(H,36,41)
InChIKeyTYBNHGVEMITSIW-UHFFFAOYSA-N
MW586.07 g/mol
LogP5.65
Rot. Bonds8

About N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide

N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 118212386) has the molecular formula C32H29ClFN5O3 and a molecular weight of 586.07 g/mol. Its IUPAC name is N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID118212386
Molecular FormulaC32H29ClFN5O3
Molecular Weight586.07 g/mol
Exact Mass585.19
IUPAC NameN-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)c(F)c2)c1
InChIInChI=1S/C32H29ClFN5O3/c33-25-9-10-29-26(16-25)28(37-39(29)31-6-2-4-12-42-31)19-36-32(41)24-14-22(17-35-18-24)13-21-7-8-23(27(34)15-21)20-38-11-3-1-5-30(38)40/h1,3,5,7-11,14-18,31H,2,4,6,12-13,19-20H2,(H,36,41)
InChIKeyTYBNHGVEMITSIW-UHFFFAOYSA-N
XLogP5.65
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.07
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide (CID 118212386) is N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1nn(C2CCCCO2)c2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)c(F)c2)c1.
What is the InChIKey of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is TYBNHGVEMITSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN5O3/c33-25-9-10-29-26(16-25)28(37-39(29)31-6-2-4-12-42-31)19-36-32(41)24-14-22(17-35-18-24)13-21-7-8-23(27(34)15-21)20-38-11-3-1-5-30(38)40/h1,3,5,7-11,14-18,31H,2,4,6,12-13,19-20H2,(H,36,41).
What are the key properties of N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?
N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 586.07 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118212386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).